Geometry & MOs

Info

ID:	185340
PubChem CID:	77287794
Reduced:	SF3N4O5C30H33 (1)
Stoich.:	AB3C4D5E30F33 (1)
Weight, g/mol:	416.097683
ΔH_f, kcal/mol:	-302.31
Dipole, Da:	7.89
IP(EA), eV:	-8.65(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[2-[[2-(cyanomethyl)anilino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)CNC(=O)C2CN(CCN2S(=O)(=O)C3=CC=C(C=C3)C(F)(F)F)C(=O)NC4=CC(=CC=C4)OC

DOS

IR

Vibrations